2-chloro-N-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-4-nitrobenzamide

C18H20ClN3O4 — CID 8796067

IUPAC2-chloro-N-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-4-nitrobenzamide
SMILESCOc1cccc([C@H](CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)N(C)C)c1
InChIInChI=1S/C18H20ClN3O4/c1-21(2)17(12-5-4-6-14(9-12)26-3)11-20-18(23)15-8-7-13(22(24)25)10-16(15)19/h4-10,17H,11H2,1-3H3,(H,20,23)/t17-/m0/s1
InChIKeyRNMBHODFDAQIRJ-KRWDZBQOSA-N
MW377.83 g/mol
LogP3.29
Rot. Bonds7

About 2-chloro-N-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-4-nitrobenzamide

2-chloro-N-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-4-nitrobenzamide (PubChem CID 8796067) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-4-nitrobenzamide
PubChem CID8796067
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Name2-chloro-N-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-4-nitrobenzamide
SMILESCOc1cccc([C@H](CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)N(C)C)c1
InChIInChI=1S/C18H20ClN3O4/c1-21(2)17(12-5-4-6-14(9-12)26-3)11-20-18(23)15-8-7-13(22(24)25)10-16(15)19/h4-10,17H,11H2,1-3H3,(H,20,23)/t17-/m0/s1
InChIKeyRNMBHODFDAQIRJ-KRWDZBQOSA-N
XLogP3.29
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-4-nitrobenzamide
CID 45001589
2-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]benzamide
CID 45001535
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-nitrobenzamide
CID 45001537
5-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 112764505
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(dimethylamino)-5-nitrobenzamide
CID 55457788
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide
CID 46540939
2-bromo-5-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]benzamide
CID 78849646
2-(2,6-dichlorophenyl)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]acetamide
CID 8796116
2-bromo-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]benzamide
CID 8795965
methyl 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoate
CID 103879220
1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-4-nitrophenyl)ethane-1,2-diamine
CID 78868561
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-hydroxynaphthalene-2-carboxamide
CID 55337121

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-4-nitrobenzamide (CID 8796067) is 2-chloro-N-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-4-nitrobenzamide is COc1cccc([C@H](CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)N(C)C)c1.
What is the InChIKey of 2-chloro-N-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-4-nitrobenzamide?
The InChIKey is RNMBHODFDAQIRJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-21(2)17(12-5-4-6-14(9-12)26-3)11-20-18(23)15-8-7-13(22(24)25)10-16(15)19/h4-10,17H,11H2,1-3H3,(H,20,23)/t17-/m0/s1.
What are the key properties of 2-chloro-N-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-4-nitrobenzamide?
2-chloro-N-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-4-nitrobenzamide has a molecular weight of 377.83 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-4-nitrobenzamide is sourced from PubChem (CID 8796067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).